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36 * Note: this file was generated by the GROMACS c kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_c
51 * Electrostatics interaction: None
52 * VdW interaction: CubicSplineTable
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_VF_c
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 int i_shift_offset,i_coord_offset,j_coord_offset;
67 int j_index_start,j_index_end;
68 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
69 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
70 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
71 real *shiftvec,*fshift,*x,*f;
73 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
75 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
76 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
78 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
82 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
90 jindex = nlist->jindex;
92 shiftidx = nlist->shift;
94 shiftvec = fr->shift_vec[0];
95 fshift = fr->fshift[0];
98 vdwtype = mdatoms->typeA;
100 vftab = kernel_data->table_vdw->data;
101 vftabscale = kernel_data->table_vdw->scale;
106 /* Start outer loop over neighborlists */
107 for(iidx=0; iidx<nri; iidx++)
109 /* Load shift vector for this list */
110 i_shift_offset = DIM*shiftidx[iidx];
111 shX = shiftvec[i_shift_offset+XX];
112 shY = shiftvec[i_shift_offset+YY];
113 shZ = shiftvec[i_shift_offset+ZZ];
115 /* Load limits for loop over neighbors */
116 j_index_start = jindex[iidx];
117 j_index_end = jindex[iidx+1];
119 /* Get outer coordinate index */
121 i_coord_offset = DIM*inr;
123 /* Load i particle coords and add shift vector */
124 ix0 = shX + x[i_coord_offset+DIM*0+XX];
125 iy0 = shY + x[i_coord_offset+DIM*0+YY];
126 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
132 /* Load parameters for i particles */
133 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
135 /* Reset potential sums */
138 /* Start inner kernel loop */
139 for(jidx=j_index_start; jidx<j_index_end; jidx++)
141 /* Get j neighbor index, and coordinate index */
143 j_coord_offset = DIM*jnr;
145 /* load j atom coordinates */
146 jx0 = x[j_coord_offset+DIM*0+XX];
147 jy0 = x[j_coord_offset+DIM*0+YY];
148 jz0 = x[j_coord_offset+DIM*0+ZZ];
150 /* Calculate displacement vector */
155 /* Calculate squared distance and things based on it */
156 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
158 rinv00 = gmx_invsqrt(rsq00);
160 /* Load parameters for j particles */
161 vdwjidx0 = 2*vdwtype[jnr+0];
163 /**************************
164 * CALCULATE INTERACTIONS *
165 **************************/
169 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
170 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
172 /* Calculate table index by multiplying r with table scale and truncate to integer */
178 /* CUBIC SPLINE TABLE DISPERSION */
182 Geps = vfeps*vftab[vfitab+2];
183 Heps2 = vfeps*vfeps*vftab[vfitab+3];
187 FF = Fp+Geps+2.0*Heps2;
190 /* CUBIC SPLINE TABLE REPULSION */
193 Geps = vfeps*vftab[vfitab+6];
194 Heps2 = vfeps*vfeps*vftab[vfitab+7];
198 FF = Fp+Geps+2.0*Heps2;
201 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
203 /* Update potential sums from outer loop */
208 /* Calculate temporary vectorial force */
213 /* Update vectorial force */
217 f[j_coord_offset+DIM*0+XX] -= tx;
218 f[j_coord_offset+DIM*0+YY] -= ty;
219 f[j_coord_offset+DIM*0+ZZ] -= tz;
221 /* Inner loop uses 55 flops */
223 /* End of innermost loop */
226 f[i_coord_offset+DIM*0+XX] += fix0;
227 f[i_coord_offset+DIM*0+YY] += fiy0;
228 f[i_coord_offset+DIM*0+ZZ] += fiz0;
232 fshift[i_shift_offset+XX] += tx;
233 fshift[i_shift_offset+YY] += ty;
234 fshift[i_shift_offset+ZZ] += tz;
237 /* Update potential energies */
238 kernel_data->energygrp_vdw[ggid] += vvdwsum;
240 /* Increment number of inner iterations */
241 inneriter += j_index_end - j_index_start;
243 /* Outer loop uses 13 flops */
246 /* Increment number of outer iterations */
249 /* Update outer/inner flops */
251 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*55);
254 * Gromacs nonbonded kernel: nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_c
255 * Electrostatics interaction: None
256 * VdW interaction: CubicSplineTable
257 * Geometry: Particle-Particle
258 * Calculate force/pot: Force
261 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_c
262 (t_nblist * gmx_restrict nlist,
263 rvec * gmx_restrict xx,
264 rvec * gmx_restrict ff,
265 t_forcerec * gmx_restrict fr,
266 t_mdatoms * gmx_restrict mdatoms,
267 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
268 t_nrnb * gmx_restrict nrnb)
270 int i_shift_offset,i_coord_offset,j_coord_offset;
271 int j_index_start,j_index_end;
272 int nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
273 real shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
274 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
275 real *shiftvec,*fshift,*x,*f;
277 real ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
279 real jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
280 real dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
282 real rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
286 real rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
294 jindex = nlist->jindex;
296 shiftidx = nlist->shift;
298 shiftvec = fr->shift_vec[0];
299 fshift = fr->fshift[0];
300 nvdwtype = fr->ntype;
302 vdwtype = mdatoms->typeA;
304 vftab = kernel_data->table_vdw->data;
305 vftabscale = kernel_data->table_vdw->scale;
310 /* Start outer loop over neighborlists */
311 for(iidx=0; iidx<nri; iidx++)
313 /* Load shift vector for this list */
314 i_shift_offset = DIM*shiftidx[iidx];
315 shX = shiftvec[i_shift_offset+XX];
316 shY = shiftvec[i_shift_offset+YY];
317 shZ = shiftvec[i_shift_offset+ZZ];
319 /* Load limits for loop over neighbors */
320 j_index_start = jindex[iidx];
321 j_index_end = jindex[iidx+1];
323 /* Get outer coordinate index */
325 i_coord_offset = DIM*inr;
327 /* Load i particle coords and add shift vector */
328 ix0 = shX + x[i_coord_offset+DIM*0+XX];
329 iy0 = shY + x[i_coord_offset+DIM*0+YY];
330 iz0 = shZ + x[i_coord_offset+DIM*0+ZZ];
336 /* Load parameters for i particles */
337 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
339 /* Start inner kernel loop */
340 for(jidx=j_index_start; jidx<j_index_end; jidx++)
342 /* Get j neighbor index, and coordinate index */
344 j_coord_offset = DIM*jnr;
346 /* load j atom coordinates */
347 jx0 = x[j_coord_offset+DIM*0+XX];
348 jy0 = x[j_coord_offset+DIM*0+YY];
349 jz0 = x[j_coord_offset+DIM*0+ZZ];
351 /* Calculate displacement vector */
356 /* Calculate squared distance and things based on it */
357 rsq00 = dx00*dx00+dy00*dy00+dz00*dz00;
359 rinv00 = gmx_invsqrt(rsq00);
361 /* Load parameters for j particles */
362 vdwjidx0 = 2*vdwtype[jnr+0];
364 /**************************
365 * CALCULATE INTERACTIONS *
366 **************************/
370 c6_00 = vdwparam[vdwioffset0+vdwjidx0];
371 c12_00 = vdwparam[vdwioffset0+vdwjidx0+1];
373 /* Calculate table index by multiplying r with table scale and truncate to integer */
379 /* CUBIC SPLINE TABLE DISPERSION */
382 Geps = vfeps*vftab[vfitab+2];
383 Heps2 = vfeps*vfeps*vftab[vfitab+3];
385 FF = Fp+Geps+2.0*Heps2;
388 /* CUBIC SPLINE TABLE REPULSION */
390 Geps = vfeps*vftab[vfitab+6];
391 Heps2 = vfeps*vfeps*vftab[vfitab+7];
393 FF = Fp+Geps+2.0*Heps2;
395 fvdw = -(fvdw6+fvdw12)*vftabscale*rinv00;
399 /* Calculate temporary vectorial force */
404 /* Update vectorial force */
408 f[j_coord_offset+DIM*0+XX] -= tx;
409 f[j_coord_offset+DIM*0+YY] -= ty;
410 f[j_coord_offset+DIM*0+ZZ] -= tz;
412 /* Inner loop uses 47 flops */
414 /* End of innermost loop */
417 f[i_coord_offset+DIM*0+XX] += fix0;
418 f[i_coord_offset+DIM*0+YY] += fiy0;
419 f[i_coord_offset+DIM*0+ZZ] += fiz0;
423 fshift[i_shift_offset+XX] += tx;
424 fshift[i_shift_offset+YY] += ty;
425 fshift[i_shift_offset+ZZ] += tz;
427 /* Increment number of inner iterations */
428 inneriter += j_index_end - j_index_start;
430 /* Outer loop uses 12 flops */
433 /* Increment number of outer iterations */
436 /* Update outer/inner flops */
438 inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*47);